tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate

C29H35N3O5 — CID 90730481

IUPACtert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)COCO5)CC3)ccc2[nH]1
InChIInChI=1S/C29H35N3O5/c1-27(2,3)37-26(34)30-16-28(4,5)24-14-18-13-21(7-8-22(18)32-24)31-25(33)29(10-11-29)20-6-9-23-19(12-20)15-35-17-36-23/h6-9,12-14,32H,10-11,15-17H2,1-5H3,(H,30,34)(H,31,33)
InChIKeyNOMLAFZKUGSOCI-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.51
Rot. Bonds6

About tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate (PubChem CID 90730481) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate
PubChem CID90730481
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Nametert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)COCO5)CC3)ccc2[nH]1
InChIInChI=1S/C29H35N3O5/c1-27(2,3)37-26(34)30-16-28(4,5)24-14-18-13-21(7-8-22(18)32-24)31-25(33)29(10-11-29)20-6-9-23-19(12-20)15-35-17-36-23/h6-9,12-14,32H,10-11,15-17H2,1-5H3,(H,30,34)(H,31,33)
InChIKeyNOMLAFZKUGSOCI-UHFFFAOYSA-N
XLogP5.51
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane
CID 161088297
[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamic acid
CID 67043946
tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 59636849
2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 158336807
N-(2-tert-butyl-1H-indol-5-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)cyclopropane-1-carboxamide
CID 24762820
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 159921716
1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 59636915
1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 59129474
tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate
CID 67044081
N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide
CID 59636882
N-[2-(1-amino-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2,3-dihydro-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 159502021
N-(2-tert-butyl-1H-indol-5-yl)-1-(3-fluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 134547462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate (CID 90730481) is tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)COCO5)CC3)ccc2[nH]1.
What is the InChIKey of tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate?
The InChIKey is NOMLAFZKUGSOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-27(2,3)37-26(34)30-16-28(4,5)24-14-18-13-21(7-8-22(18)32-24)31-25(33)29(10-11-29)20-6-9-23-19(12-20)15-35-17-36-23/h6-9,12-14,32H,10-11,15-17H2,1-5H3,(H,30,34)(H,31,33).
What are the key properties of tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[[1-(4H-1,3-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 90730481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).